ChemSpider 2D Image | N-Benzyl-4-(10-phenylbis[1,2,4]triazolo[4,3-a:1',5'-c]quinazolin-3-yl)butanamide | C27H23N7O

N-Benzyl-4-(10-phenylbis[1,2,4]triazolo[4,3-a:1',5'-c]quinazolin-3-yl)butanamide

  • Molecular FormulaC27H23N7O
  • Average mass461.518 Da
  • Monoisotopic mass461.196411 Da
  • ChemSpider ID20277181

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,2,4-Triazolo[4,3-a][1,2,4]triazolo[1,5-c]quinazoline-3-butanamide, 10-phenyl-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-4-(10-phenylbis[1,2,4]triazolo[4,3-a:1',5'-c]chinazolin-3-yl)butanamid [German] [ACD/IUPAC Name]
N-Benzyl-4-(10-phenylbis[1,2,4]triazolo[4,3-a:1',5'-c]quinazolin-3-yl)butanamide [ACD/IUPAC Name]
N-Benzyl-4-(10-phénylbis[1,2,4]triazolo[4,3-a:1',5'-c]quinazolin-3-yl)butanamide [French] [ACD/IUPAC Name]
N-benzyl-4-(10-phenylbis([1,2,4]triazolo)[4,3-a:1',5'-c]quinazolin-3-yl)butanamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.736
Molar Refractivity: 135.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.54
ACD/LogD (pH 5.5): 3.77
ACD/BCF (pH 5.5): 429.77
ACD/KOC (pH 5.5): 2669.77
ACD/LogD (pH 7.4): 3.77
ACD/BCF (pH 7.4): 429.78
ACD/KOC (pH 7.4): 2669.84
Polar Surface Area: 89 Å2
Polarizability: 53.8±0.5 10-24cm3
Surface Tension: 60.0±7.0 dyne/cm
Molar Volume: 338.1±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  724.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  317.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-017  (Modified Grain method)
    Subcooled liquid VP: 3.58E-014 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.01306
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.055295 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.463E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -19.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.638
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3915
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2949  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6263  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4318
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7086
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.77E-012 Pa (3.58E-014 mm Hg)
  Log Koa (Koawin est  ): 23.638
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.28E+005 
       Octanol/air (Koa) model:  1.07E+011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.3264 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.107E+007
      Log Koc:  7.909 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.793 (BCF = 621.1)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.45E+017  hours   (2.688E+016 days)
    Half-Life from Model Lake : 7.037E+018  hours   (2.932E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.94e-007       3.28         1000       
   Water     3.53            4.32e+003    1000       
   Soil      90.5            8.64e+003    1000       
   Sediment  5.92            3.89e+004    0          
     Persistence Time: 8.63e+003 hr




                    

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